1H-1,2,4-Benzotriazepine-3-carboxylic acid, 4,5-dihydro-7-chloro-4-methyl-5-oxo-, 2-(diethylamino)ethyl ester
Basic information
- CAS
63931-84-0- Standard SMILES
CCN(CC)CCOC(=O)C1=NNc2ccc(Cl)cc2C(=O)N1C- InChIKey
OIFYLPDFKMZSOH-UHFFFAOYSA-N- Molecular formula
- C16H21ClN4O3
- Average molar mass
- 352.81 g/mol
- Monoisotopic mass
- 352.1302182
Names & identifiers
- Preferred name
- 1H-1,2,4-Benzotriazepine-3-carboxylic acid, 4,5-dihydro-7-chloro-4-methyl-5-oxo-, 2-(diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 7-chloro-4-methyl-5-oxo-1H-1,2,4-benzotriazepine-3-carboxylate
Names & synonyms
BRN 07034531H-1,2,4-Benzotriazepine-3-carboxylic acid, 4,5-dihydro-7-chloro-4-methyl-5-oxo-, 2-(diethylamino)ethyl ester63931-84-0DTXSID30213747RefChem:236949DTXCID601362382-(Diethylamino)ethyl 7-chloro-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-benzotriazepine-3-carboxylate
Database identifiers
- CAS
63931-84-0- PubChem CID
- 3048705
- DTXSID
DTXSID30213747
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 496
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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